1,2-diisocyanobenzene;2-methylbenzonitrile;propane

C19H19N3 — CID 159852662

IUPAC1,2-diisocyanobenzene;2-methylbenzonitrile;propane
SMILESCCC.Cc1ccccc1C#N.[C-]#[N+]c1ccccc1[N+]#[C-]
InChIInChI=1S/C8H4N2.C8H7N.C3H8/c1-9-7-5-3-4-6-8(7)10-2;1-7-4-2-3-5-8(7)6-9;1-3-2/h3-6H;2-5H,1H3;3H2,1-2H3
InChIKeyNQDFMBLVZIGGLC-UHFFFAOYSA-N
MW289.38 g/mol
LogP6.07
Rot. Bonds

About 1,2-diisocyanobenzene;2-methylbenzonitrile;propane

1,2-diisocyanobenzene;2-methylbenzonitrile;propane (PubChem CID 159852662) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1,2-diisocyanobenzene;2-methylbenzonitrile;propane.

Molecular Properties

Compound Name1,2-diisocyanobenzene;2-methylbenzonitrile;propane
PubChem CID159852662
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name1,2-diisocyanobenzene;2-methylbenzonitrile;propane
SMILESCCC.Cc1ccccc1C#N.[C-]#[N+]c1ccccc1[N+]#[C-]
InChIInChI=1S/C8H4N2.C8H7N.C3H8/c1-9-7-5-3-4-6-8(7)10-2;1-7-4-2-3-5-8(7)6-9;1-3-2/h3-6H;2-5H,1H3;3H2,1-2H3
InChIKeyNQDFMBLVZIGGLC-UHFFFAOYSA-N
XLogP6.07
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile
CID 159194599
2-methylbenzonitrile
CID 162098401
azane;2-methylbenzonitrile
CID 158673628
methanamine;2-methylbenzonitrile
CID 144641248
2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile
CID 140877347
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile
CID 91473726
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene
CID 178076197
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanobenzene;2-methylbenzonitrile;propane?
The IUPAC name of 1,2-diisocyanobenzene;2-methylbenzonitrile;propane (CID 159852662) is 1,2-diisocyanobenzene;2-methylbenzonitrile;propane.
What is the SMILES notation for 1,2-diisocyanobenzene;2-methylbenzonitrile;propane?
The canonical SMILES for 1,2-diisocyanobenzene;2-methylbenzonitrile;propane is CCC.Cc1ccccc1C#N.[C-]#[N+]c1ccccc1[N+]#[C-].
What is the InChIKey of 1,2-diisocyanobenzene;2-methylbenzonitrile;propane?
The InChIKey is NQDFMBLVZIGGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2.C8H7N.C3H8/c1-9-7-5-3-4-6-8(7)10-2;1-7-4-2-3-5-8(7)6-9;1-3-2/h3-6H;2-5H,1H3;3H2,1-2H3.
What are the key properties of 1,2-diisocyanobenzene;2-methylbenzonitrile;propane?
1,2-diisocyanobenzene;2-methylbenzonitrile;propane has a molecular weight of 289.38 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanobenzene;2-methylbenzonitrile;propane is sourced from PubChem (CID 159852662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).